Showing metabocard for Cyclohexanone (BMDB0003315)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:03:32 UTC
Update Date2020-04-22 15:11:58 UTC
BMDB IDBMDB0003315
Secondary Accession Numbers
  • BMDB03315
Metabolite Identification
Common NameCyclohexanone
DescriptionCyclohexanone, also known as cyclohexyl ketone or ketocyclohexane, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Cyclohexanone exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Cyclohexanone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cyclohexyl ketoneChEBI
KetocyclohexaneChEBI
KetohexamethyleneChEBI
OxocyclohexaneChEBI
ANONHMDB
AnoneHMDB
CicloesanoneHMDB
Cyclic ketoneHMDB
CyclohexanonHMDB
Cyclohexanone homopolymerHMDB
CykloheksanonHMDB
HexanonHMDB
Hytrol OHMDB
HytroloHMDB
NadoneHMDB
Pimelic ketoneHMDB
Pimelin ketoneHMDB
Rcra waste number u057HMDB
SextoneHMDB
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Namecyclohexanone
Traditional Namecyclohexanone
CAS Registry Number108-94-1
SMILES
O=C1CCCCC1
InChI Identifier
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChI KeyJHIVVAPYMSGYDF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-31 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility25 mg/mL at 25 °CNot Available
LogP0.81HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP1.03ALOGPS
logP1.49ChemAxon
logS-0.7ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.25 m³·mol⁻¹ChemAxon
Polarizability11.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003315
DrugBank IDDB02060
Phenol Explorer Compound IDNot Available
FooDB IDFDB003418
KNApSAcK IDC00052902
Chemspider ID7679
KEGG Compound IDC00414
BioCyc IDCYCLOHEXANONE
BiGG IDNot Available
Wikipedia LinkCyclohexanone
METLIN IDNot Available
PubChem Compound7967
PDB IDNot Available
ChEBI ID17854
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available